5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C22H27N5O2 — CID 66959721

IUPAC5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCCO)c2c1=O
InChIInChI=1S/C22H27N5O2/c1-27-14-25-19-13-18(26-21(20(19)22(27)29)24-9-2-12-28)17-5-3-15(4-6-17)16-7-10-23-11-8-16/h3-6,13-14,16,23,28H,2,7-12H2,1H3,(H,24,26)
InChIKeySUOWPWSRJWGDKS-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.26
Rot. Bonds6

About 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959721) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959721
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCCO)c2c1=O
InChIInChI=1S/C22H27N5O2/c1-27-14-25-19-13-18(26-21(20(19)22(27)29)24-9-2-12-28)17-5-3-15(4-6-17)16-7-10-23-11-8-16/h3-6,13-14,16,23,28H,2,7-12H2,1H3,(H,24,26)
InChIKeySUOWPWSRJWGDKS-UHFFFAOYSA-N
XLogP2.26
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 66959721) is 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCCO)c2c1=O.
What is the InChIKey of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SUOWPWSRJWGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-27-14-25-19-13-18(26-21(20(19)22(27)29)24-9-2-12-28)17-5-3-15(4-6-17)16-7-10-23-11-8-16/h3-6,13-14,16,23,28H,2,7-12H2,1H3,(H,24,26).
What are the key properties of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).